(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one

C10H16O4 — CID 132820606

IUPAC(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@H](C)C1(OC)OC
InChIInChI=1S/C10H16O4/c1-7-5-8(11)6-9(12-2)10(7,13-3)14-4/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyAYKRYJNVQHGVKZ-ZETCQYMHSA-N
MW200.23 g/mol
LogP1.11
Rot. Bonds3

About (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one

(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 132820606) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
PubChem CID132820606
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
SMILESCOC1=CC(=O)C[C@H](C)C1(OC)OC
InChIInChI=1S/C10H16O4/c1-7-5-8(11)6-9(12-2)10(7,13-3)14-4/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyAYKRYJNVQHGVKZ-ZETCQYMHSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-Methoxy-2-(3-methyl-4-oxopent-1-en-2-yl)-5-oxofuran-2-yl] acetate
CID 57218398
4,5,5-Trimethoxybicyclo[4.1.0]hept-3-en-2-one
CID 14378194
3,4,4-Trimethoxy-2-cyclohexen-1-one
CID 24978363
3,4,4-Trimethoxy-2-methylcyclohex-2-en-1-one
CID 134987628
7,7a-Dimethoxy-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 21580200
1-(3,4,5-Trimethoxycyclohexa-2,4-dien-1-yl)propan-2-one
CID 68237843
2,3,4,4-Tetramethoxy-5-methylcyclohex-2-en-1-one
CID 118664162
5-Chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
CID 118664336
(6S)-3,4,4-trimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
CID 118664579
3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118664580
2,3,4,4-Tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 118664593
2-Chloro-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one
CID 118674611

Frequently Asked Questions

What is the IUPAC name of (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one (CID 132820606) is (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one is COC1=CC(=O)C[C@H](C)C1(OC)OC.
What is the InChIKey of (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is AYKRYJNVQHGVKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16O4/c1-7-5-8(11)6-9(12-2)10(7,13-3)14-4/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one?
(5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 200.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,4,4-trimethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 132820606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).